(11R)-20-methoxy-15-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione

C32H44N6O4S — CID 135088512

IUPAC(11R)-20-methoxy-15-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
SMILESCOc1ccc2cc1OCCN(Cc1cc(CN3CCCCC3)cs1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2
InChIInChI=1S/C32H44N6O4S/c1-23(2)30-32(40)34-10-14-38-13-9-33-31(38)25-7-8-27(41-3)28(18-25)42-16-15-37(21-29(39)35-30)20-26-17-24(22-43-26)19-36-11-5-4-6-12-36/h7-9,13,17-18,22-23,30H,4-6,10-12,14-16,19-21H2,1-3H3,(H,34,40)(H,35,39)/t30-/m1/s1
InChIKeyRRJPPFNHMSWQOB-SSEXGKCCSA-N
MW608.81 g/mol
LogP3.76
Rot. Bonds6

About (11R)-20-methoxy-15-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione

(11R)-20-methoxy-15-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione (PubChem CID 135088512) has the molecular formula C32H44N6O4S and a molecular weight of 608.81 g/mol. Its IUPAC name is (11R)-20-methoxy-15-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione.

Molecular Properties

Compound Name(11R)-20-methoxy-15-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
PubChem CID135088512
Molecular FormulaC32H44N6O4S
Molecular Weight608.81 g/mol
Exact Mass608.31
IUPAC Name(11R)-20-methoxy-15-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
SMILESCOc1ccc2cc1OCCN(Cc1cc(CN3CCCCC3)cs1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2
InChIInChI=1S/C32H44N6O4S/c1-23(2)30-32(40)34-10-14-38-13-9-33-31(38)25-7-8-27(41-3)28(18-25)42-16-15-37(21-29(39)35-30)20-26-17-24(22-43-26)19-36-11-5-4-6-12-36/h7-9,13,17-18,22-23,30H,4-6,10-12,14-16,19-21H2,1-3H3,(H,34,40)(H,35,39)/t30-/m1/s1
InChIKeyRRJPPFNHMSWQOB-SSEXGKCCSA-N
XLogP3.76
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.81
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (11R)-20-methoxy-15-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione with MolForge

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Related Compounds

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N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methanamine
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(11R)-15-(2,6-difluoro-3-methoxybenzyl)-11-isopropyl-20-methoxy-18-oxa-3,6,9,12,15-pentaazatricyclo[17.3.1.0~2,6~]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
CID 135104470
(11R)-15-[3-(3,4-difluorophenyl)propanoyl]-11-isopropyl-20-methoxy-18-oxa-3,6,9,12,15-pentaazatricyclo[17.3.1.0~2,6~]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
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(11R)-11-isopropyl-20-methoxy-15-[3-(trifluoromethyl)benzyl]-18-oxa-3,6,9,12,15-pentaazatricyclo[17.3.1.0~2,6~]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
CID 135116562
(11R)-15-(3,5-difluoro-4-methoxybenzyl)-11-isopropyl-20-methoxy-18-oxa-3,6,9,12,15-pentaazatricyclo[17.3.1.0~2,6~]tricosa-1(23),2,4,19,21-pentaene-10,13-dione
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CID 22488049
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (11R)-20-methoxy-15-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?
The IUPAC name of (11R)-20-methoxy-15-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione (CID 135088512) is (11R)-20-methoxy-15-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione.
What is the SMILES notation for (11R)-20-methoxy-15-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?
The canonical SMILES for (11R)-20-methoxy-15-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione is COc1ccc2cc1OCCN(Cc1cc(CN3CCCCC3)cs1)CC(=O)N[C@H](C(C)C)C(=O)NCCn1ccnc1-2.
What is the InChIKey of (11R)-20-methoxy-15-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?
The InChIKey is RRJPPFNHMSWQOB-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H44N6O4S/c1-23(2)30-32(40)34-10-14-38-13-9-33-31(38)25-7-8-27(41-3)28(18-25)42-16-15-37(21-29(39)35-30)20-26-17-24(22-43-26)19-36-11-5-4-6-12-36/h7-9,13,17-18,22-23,30H,4-6,10-12,14-16,19-21H2,1-3H3,(H,34,40)(H,35,39)/t30-/m1/s1.
What are the key properties of (11R)-20-methoxy-15-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione?
(11R)-20-methoxy-15-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione has a molecular weight of 608.81 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-20-methoxy-15-[[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-11-propan-2-yl-18-oxa-3,6,9,12,15-pentazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-10,13-dione is sourced from PubChem (CID 135088512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).