(18S)-18-[(dimethylamino)methyl]-4-[2-[[4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidin-1-yl]methyl]-4-pyridinyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione

C60H55N9O5 — CID 146557203

IUPAC(18S)-18-[(dimethylamino)methyl]-4-[2-[[4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidin-1-yl]methyl]-4-pyridinyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
SMILESCN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)N(c3ccnc(CN4CCC(n5cc(C6=C(c7cn(C)c8ccccc78)C(=O)NC6=O)c6ccccc65)CC4)c3)C2=O)c2cn(c3ccccc23)CCO1
InChIInChI=1S/C60H55N9O5/c1-63(2)32-40-23-27-66-34-46(42-13-5-9-17-50(42)66)55-56(47-35-67(28-29-74-40)51-18-10-6-14-43(47)51)60(73)69(59(55)72)39-20-24-61-37(30-39)31-65-25-21-38(22-26-65)68-36-48(44-15-7-11-19-52(44)68)54-53(57(70)62-58(54)71)45-33-64(3)49-16-8-4-12-41(45)49/h4-20,24,30,33-36,38,40H,21-23,25-29,31-32H2,1-3H3,(H,62,70,71)/t40-/m0/s1
InChIKeyALBDGMGLHRNJKG-FAIXQHPJSA-N
MW982.16 g/mol
LogP8.68
Rot. Bonds8

About (18S)-18-[(dimethylamino)methyl]-4-[2-[[4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidin-1-yl]methyl]-4-pyridinyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione

(18S)-18-[(dimethylamino)methyl]-4-[2-[[4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidin-1-yl]methyl]-4-pyridinyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione (PubChem CID 146557203) has the molecular formula C60H55N9O5 and a molecular weight of 982.16 g/mol. Its IUPAC name is (18S)-18-[(dimethylamino)methyl]-4-[2-[[4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidin-1-yl]methyl]-4-pyridinyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione.

Molecular Properties

Compound Name(18S)-18-[(dimethylamino)methyl]-4-[2-[[4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidin-1-yl]methyl]-4-pyridinyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
PubChem CID146557203
Molecular FormulaC60H55N9O5
Molecular Weight982.16 g/mol
Exact Mass981.43
IUPAC Name(18S)-18-[(dimethylamino)methyl]-4-[2-[[4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidin-1-yl]methyl]-4-pyridinyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione
SMILESCN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)N(c3ccnc(CN4CCC(n5cc(C6=C(c7cn(C)c8ccccc78)C(=O)NC6=O)c6ccccc65)CC4)c3)C2=O)c2cn(c3ccccc23)CCO1
InChIInChI=1S/C60H55N9O5/c1-63(2)32-40-23-27-66-34-46(42-13-5-9-17-50(42)66)55-56(47-35-67(28-29-74-40)51-18-10-6-14-43(47)51)60(73)69(59(55)72)39-20-24-61-37(30-39)31-65-25-21-38(22-26-65)68-36-48(44-15-7-11-19-52(44)68)54-53(57(70)62-58(54)71)45-33-64(3)49-16-8-4-12-41(45)49/h4-20,24,30,33-36,38,40H,21-23,25-29,31-32H2,1-3H3,(H,62,70,71)/t40-/m0/s1
InChIKeyALBDGMGLHRNJKG-FAIXQHPJSA-N
XLogP8.68
TPSA131.87 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.16
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (18S)-18-[(dimethylamino)methyl]-4-[2-[[4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidin-1-yl]methyl]-4-pyridinyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18S)-18-[(dimethylamino)methyl]-4-[2-[[4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidin-1-yl]methyl]-4-pyridinyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione?
The IUPAC name of (18S)-18-[(dimethylamino)methyl]-4-[2-[[4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidin-1-yl]methyl]-4-pyridinyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione (CID 146557203) is (18S)-18-[(dimethylamino)methyl]-4-[2-[[4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidin-1-yl]methyl]-4-pyridinyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione.
What is the SMILES notation for (18S)-18-[(dimethylamino)methyl]-4-[2-[[4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidin-1-yl]methyl]-4-pyridinyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione?
The canonical SMILES for (18S)-18-[(dimethylamino)methyl]-4-[2-[[4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidin-1-yl]methyl]-4-pyridinyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione is CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)N(c3ccnc(CN4CCC(n5cc(C6=C(c7cn(C)c8ccccc78)C(=O)NC6=O)c6ccccc65)CC4)c3)C2=O)c2cn(c3ccccc23)CCO1.
What is the InChIKey of (18S)-18-[(dimethylamino)methyl]-4-[2-[[4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidin-1-yl]methyl]-4-pyridinyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione?
The InChIKey is ALBDGMGLHRNJKG-FAIXQHPJSA-N. The full InChI is InChI=1S/C60H55N9O5/c1-63(2)32-40-23-27-66-34-46(42-13-5-9-17-50(42)66)55-56(47-35-67(28-29-74-40)51-18-10-6-14-43(47)51)60(73)69(59(55)72)39-20-24-61-37(30-39)31-65-25-21-38(22-26-65)68-36-48(44-15-7-11-19-52(44)68)54-53(57(70)62-58(54)71)45-33-64(3)49-16-8-4-12-41(45)49/h4-20,24,30,33-36,38,40H,21-23,25-29,31-32H2,1-3H3,(H,62,70,71)/t40-/m0/s1.
What are the key properties of (18S)-18-[(dimethylamino)methyl]-4-[2-[[4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidin-1-yl]methyl]-4-pyridinyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione?
(18S)-18-[(dimethylamino)methyl]-4-[2-[[4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidin-1-yl]methyl]-4-pyridinyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione has a molecular weight of 982.16 g/mol, XLogP of 8.68, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (18S)-18-[(dimethylamino)methyl]-4-[2-[[4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]piperidin-1-yl]methyl]-4-pyridinyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione is sourced from PubChem (CID 146557203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).