(7S)-11-chloro-16-[(1-cyclopropylpiperidin-4-yl)amino]-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid

C30H33ClN8O3 — CID 146461248

IUPAC(7S)-11-chloro-16-[(1-cyclopropylpiperidin-4-yl)amino]-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid
SMILESCc1ccc2[nH]ncc2c1-c1cc2nc(NC3CCN(C4CC4)CC3)nc3c2c(c1Cl)OC[C@@H]1CN(C(=O)O)CCN31
InChIInChI=1S/C30H33ClN8O3/c1-16-2-5-22-21(13-32-36-22)24(16)20-12-23-25-27(26(20)31)42-15-19-14-38(30(40)41)10-11-39(19)28(25)35-29(34-23)33-17-6-8-37(9-7-17)18-3-4-18/h2,5,12-13,17-19H,3-4,6-11,14-15H2,1H3,(H,32,36)(H,40,41)(H,33,34,35)/t19-/m0/s1
InChIKeyAGPJROGZDURLIA-IBGZPJMESA-N
MW589.10 g/mol
LogP4.73
Rot. Bonds4

About (7S)-11-chloro-16-[(1-cyclopropylpiperidin-4-yl)amino]-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid

(7S)-11-chloro-16-[(1-cyclopropylpiperidin-4-yl)amino]-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid (PubChem CID 146461248) has the molecular formula C30H33ClN8O3 and a molecular weight of 589.10 g/mol. Its IUPAC name is (7S)-11-chloro-16-[(1-cyclopropylpiperidin-4-yl)amino]-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name(7S)-11-chloro-16-[(1-cyclopropylpiperidin-4-yl)amino]-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid
PubChem CID146461248
Molecular FormulaC30H33ClN8O3
Molecular Weight589.10 g/mol
Exact Mass588.24
IUPAC Name(7S)-11-chloro-16-[(1-cyclopropylpiperidin-4-yl)amino]-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid
SMILESCc1ccc2[nH]ncc2c1-c1cc2nc(NC3CCN(C4CC4)CC3)nc3c2c(c1Cl)OC[C@@H]1CN(C(=O)O)CCN31
InChIInChI=1S/C30H33ClN8O3/c1-16-2-5-22-21(13-32-36-22)24(16)20-12-23-25-27(26(20)31)42-15-19-14-38(30(40)41)10-11-39(19)28(25)35-29(34-23)33-17-6-8-37(9-7-17)18-3-4-18/h2,5,12-13,17-19H,3-4,6-11,14-15H2,1H3,(H,32,36)(H,40,41)(H,33,34,35)/t19-/m0/s1
InChIKeyAGPJROGZDURLIA-IBGZPJMESA-N
XLogP4.73
TPSA122.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.10
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (7S)-11-chloro-16-[(1-cyclopropylpiperidin-4-yl)amino]-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-11-chloro-16-[(1-cyclopropylpiperidin-4-yl)amino]-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid?
The IUPAC name of (7S)-11-chloro-16-[(1-cyclopropylpiperidin-4-yl)amino]-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid (CID 146461248) is (7S)-11-chloro-16-[(1-cyclopropylpiperidin-4-yl)amino]-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid.
What is the SMILES notation for (7S)-11-chloro-16-[(1-cyclopropylpiperidin-4-yl)amino]-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid?
The canonical SMILES for (7S)-11-chloro-16-[(1-cyclopropylpiperidin-4-yl)amino]-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid is Cc1ccc2[nH]ncc2c1-c1cc2nc(NC3CCN(C4CC4)CC3)nc3c2c(c1Cl)OC[C@@H]1CN(C(=O)O)CCN31.
What is the InChIKey of (7S)-11-chloro-16-[(1-cyclopropylpiperidin-4-yl)amino]-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid?
The InChIKey is AGPJROGZDURLIA-IBGZPJMESA-N. The full InChI is InChI=1S/C30H33ClN8O3/c1-16-2-5-22-21(13-32-36-22)24(16)20-12-23-25-27(26(20)31)42-15-19-14-38(30(40)41)10-11-39(19)28(25)35-29(34-23)33-17-6-8-37(9-7-17)18-3-4-18/h2,5,12-13,17-19H,3-4,6-11,14-15H2,1H3,(H,32,36)(H,40,41)(H,33,34,35)/t19-/m0/s1.
What are the key properties of (7S)-11-chloro-16-[(1-cyclopropylpiperidin-4-yl)amino]-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid?
(7S)-11-chloro-16-[(1-cyclopropylpiperidin-4-yl)amino]-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid has a molecular weight of 589.10 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-11-chloro-16-[(1-cyclopropylpiperidin-4-yl)amino]-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylic acid is sourced from PubChem (CID 146461248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).