(3S,7S)-12-(cyclopropylmethoxy)-5-piperidin-4-yl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

C29H36N4O5 — CID 137338549

IUPAC(3S,7S)-12-(cyclopropylmethoxy)-5-piperidin-4-yl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
SMILESO=C1COc2cc(OCC3CC3)cc(c2)C(=O)N[C@H]2CN(C3CCNCC3)C[C@@H]2Oc2ccc(cc2)CN1
InChIInChI=1S/C29H36N4O5/c34-28-18-37-25-12-21(11-24(13-25)36-17-20-1-2-20)29(35)32-26-15-33(22-7-9-30-10-8-22)16-27(26)38-23-5-3-19(4-6-23)14-31-28/h3-6,11-13,20,22,26-27,30H,1-2,7-10,14-18H2,(H,31,34)(H,32,35)/t26-,27-/m0/s1
InChIKeyWWIIMTUQVCAANP-SVBPBHIXSA-N
MW520.63 g/mol
LogP2.10
Rot. Bonds4

About (3S,7S)-12-(cyclopropylmethoxy)-5-piperidin-4-yl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione

(3S,7S)-12-(cyclopropylmethoxy)-5-piperidin-4-yl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione (PubChem CID 137338549) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is (3S,7S)-12-(cyclopropylmethoxy)-5-piperidin-4-yl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione.

Molecular Properties

Compound Name(3S,7S)-12-(cyclopropylmethoxy)-5-piperidin-4-yl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
PubChem CID137338549
Molecular FormulaC29H36N4O5
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC Name(3S,7S)-12-(cyclopropylmethoxy)-5-piperidin-4-yl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
SMILESO=C1COc2cc(OCC3CC3)cc(c2)C(=O)N[C@H]2CN(C3CCNCC3)C[C@@H]2Oc2ccc(cc2)CN1
InChIInChI=1S/C29H36N4O5/c34-28-18-37-25-12-21(11-24(13-25)36-17-20-1-2-20)29(35)32-26-15-33(22-7-9-30-10-8-22)16-27(26)38-23-5-3-19(4-6-23)14-31-28/h3-6,11-13,20,22,26-27,30H,1-2,7-10,14-18H2,(H,31,34)(H,32,35)/t26-,27-/m0/s1
InChIKeyWWIIMTUQVCAANP-SVBPBHIXSA-N
XLogP2.10
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S,7S)-12-(cyclopropylmethoxy)-5-piperidin-4-yl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7S)-12-(cyclopropylmethoxy)-5-piperidin-4-yl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?
The IUPAC name of (3S,7S)-12-(cyclopropylmethoxy)-5-piperidin-4-yl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione (CID 137338549) is (3S,7S)-12-(cyclopropylmethoxy)-5-piperidin-4-yl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione.
What is the SMILES notation for (3S,7S)-12-(cyclopropylmethoxy)-5-piperidin-4-yl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?
The canonical SMILES for (3S,7S)-12-(cyclopropylmethoxy)-5-piperidin-4-yl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione is O=C1COc2cc(OCC3CC3)cc(c2)C(=O)N[C@H]2CN(C3CCNCC3)C[C@@H]2Oc2ccc(cc2)CN1.
What is the InChIKey of (3S,7S)-12-(cyclopropylmethoxy)-5-piperidin-4-yl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?
The InChIKey is WWIIMTUQVCAANP-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H36N4O5/c34-28-18-37-25-12-21(11-24(13-25)36-17-20-1-2-20)29(35)32-26-15-33(22-7-9-30-10-8-22)16-27(26)38-23-5-3-19(4-6-23)14-31-28/h3-6,11-13,20,22,26-27,30H,1-2,7-10,14-18H2,(H,31,34)(H,32,35)/t26-,27-/m0/s1.
What are the key properties of (3S,7S)-12-(cyclopropylmethoxy)-5-piperidin-4-yl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione?
(3S,7S)-12-(cyclopropylmethoxy)-5-piperidin-4-yl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione has a molecular weight of 520.63 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-12-(cyclopropylmethoxy)-5-piperidin-4-yl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione is sourced from PubChem (CID 137338549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).